Abstract
The spin-forbidden reaction mechanism of 2-butyne catalyzed by Nb atom has been systematically investigated on different potential energy surfaces (PESs) at the B3LYP level. Besides, spin inversion between surfaces of quartet and doublet states has been discussed by means of spin orbit coupling (SOC) calculations. The result indicates that there is a minimal energy crossing point (MECP) of two adiabatic surfaces in the process of the first CH bond activation. The values of P1ISC and P2ISC at MECP1 are 0.06 and 0.11, respectively. High probabilities near the crossing seam indicate that the reacting system will change its spin multiplicities from the quartet state to the doublet state. Finally, four H2 elimination pathways and one CH4 elimination pathway have been found, and the concerted H2-elimination, which leads to Nb(H2CCCCH2)+H2, is the most favorable pathway.
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